2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate

C25H40O4 — CID 13132675

IUPAC2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate
SMILESCCC(=O)OCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@H](C)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H40O4/c1-5-22(27)29-13-12-25(28)11-9-20-19-7-6-17-15-18(26)14-16(2)24(17,4)21(19)8-10-23(20,25)3/h16-17,19-21,28H,5-15H2,1-4H3/t16-,17-,19-,20-,21-,23-,24-,25+/m0/s1
InChIKeyKLKYTBRTHBHCJL-MUSLMPCDSA-N
MW404.59 g/mol
LogP4.92
Rot. Bonds4

About 2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate

2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate (PubChem CID 13132675) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate.

Molecular Properties

Compound Name2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate
PubChem CID13132675
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate
SMILESCCC(=O)OCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@H](C)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H40O4/c1-5-22(27)29-13-12-25(28)11-9-20-19-7-6-17-15-18(26)14-16(2)24(17,4)21(19)8-10-23(20,25)3/h16-17,19-21,28H,5-15H2,1-4H3/t16-,17-,19-,20-,21-,23-,24-,25+/m0/s1
InChIKeyKLKYTBRTHBHCJL-MUSLMPCDSA-N
XLogP4.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate with MolForge

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Related Compounds

(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethyl)-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13132673
(1S,5S,8R,9S,10S,13S,14S,17S)-17-ethyl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13020882
3-[(5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl propanoate
CID 13132651
(8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70360273
(8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-1,10,13,16,16-pentamethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70466561
(8R,9R,10S,13S,14S)-17-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57126789
(1S,5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11869653
(1R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99568066
(1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol
CID 88606147
17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 2751561
(2R,5R,8S,9S,10S,13S,14R,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11876482
2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 154182423

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate?
The IUPAC name of 2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate (CID 13132675) is 2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate.
What is the SMILES notation for 2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate?
The canonical SMILES for 2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate is CCC(=O)OCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@H](C)[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate?
The InChIKey is KLKYTBRTHBHCJL-MUSLMPCDSA-N. The full InChI is InChI=1S/C25H40O4/c1-5-22(27)29-13-12-25(28)11-9-20-19-7-6-17-15-18(26)14-16(2)24(17,4)21(19)8-10-23(20,25)3/h16-17,19-21,28H,5-15H2,1-4H3/t16-,17-,19-,20-,21-,23-,24-,25+/m0/s1.
What are the key properties of 2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate?
2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate has a molecular weight of 404.59 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-1,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl propanoate is sourced from PubChem (CID 13132675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).